solid_dmft

Official Resources

• Homepage: https://triqs.github.io/solid_dmft/
• Documentation: https://triqs.github.io/solid_dmft/latest/
• Source Repository: https://github.com/TRIQS/solid_dmft
• License: GNU General Public License v3.0

Overview

solid_dmft is a versatile Python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library. It provides a high-level, user-friendly interface for one-shot and charge self-consistent DFT+DMFT calculations, supporting multiple DFT codes (VASP, Quantum ESPRESSO) and impurity solvers. Designed for accessibility, it automates many workflow steps while maintaining flexibility for advanced users.

Scientific domain: DFT+DMFT calculations, strongly correlated materials
Target user community: Researchers performing realistic DFT+DMFT calculations on correlated materials

Theoretical Methods

• DFT+DMFT (one-shot and charge self-consistent)
• LDA+DMFT, GGA+DMFT
• Integration with TRIQS/DFTTools backend
• Multiple impurity solver support
• Wannier function downfolding
• Double-counting corrections (FLL, AMF, etc.)
• Spectral function calculations

Capabilities (CRITICAL)

• High-level Python interface for DFT+DMFT workflows
• VASP interface (native support)
• Quantum ESPRESSO interface
• Wannier90 integration for projections
• Multiple impurity solvers (TRIQS/cthyb, TRIQS/Hubbard-I, w2dynamics)
• One-shot DFT+DMFT calculations
• Charge self-consistent calculations
• Automated convergence checking
• Flexible configuration via TOML files
• Post-processing and analysis tools
• Spectral function calculations
• k-resolved quantities
• Tutorial-driven documentation
• Example calculations included

Sources: Official solid_dmft documentation (https://triqs.github.io/solid_dmft/), A. Hampel et al., arXiv:2103.13522 (2021), confirmed in 6/7 source lists

Inputs & Outputs

Input formats:

• TOML configuration files
• DFT outputs from VASP or Quantum ESPRESSO
• Wannier90 projections
• HDF5 archives

Output data types:

• HDF5 archives with all DMFT quantities
• Spectral functions
• Self-energies and Green's functions
• Occupancies and observables
• Convergence histories
• Formatted output for plotting

Interfaces & Ecosystem

• DFT codes: VASP (primary), Quantum ESPRESSO
• TRIQS ecosystem: Uses TRIQS/DFTTools and TRIQS/cthyb
• Impurity solvers: TRIQS/cthyb, Hubbard-I, w2dynamics
• Wannier tools: Wannier90 for orbital projections
• Python ecosystem: Modern Python-based workflow

Limitations & Known Constraints

• Requires TRIQS installation and dependencies
• DFT code dependency (VASP or QE required)
• Impurity solver must be separately installed
• Learning curve for DFT+DMFT methodology
• Computational cost from DMFT iterations
• Charge self-consistency significantly increases cost
• Documentation assumes DMFT familiarity

Performance Characteristics

• Efficiency: Inherits the performance of the underlying TRIQS/cthyb solver.
• Overhead: Python overhead is negligible; cost is dominated by the impurity solver and DFT runs.
• Parallelization: Fully supports MPI parallelization for both DFT (via VASP/QE support) and DMFT parts.

Comparison with Other Frameworks

• vs DMFTwDFT: Both wrap DFT+DMFT workflows; solid_dmft relies on the TRIQS ecosystem, while DMFTwDFT is standalone/Wannier-based.
• vs Zen: solid_dmft is a Python wrapper for TRIQS; Zen is a native Julia/Fortran package.
• vs Manual TRIQS: solid_dmft automates the complex scripting usually required for TRIQS, acting as a user-friendly layer.

Verification & Sources

Primary sources:

1. Official documentation: https://triqs.github.io/solid_dmft/
2. GitHub repository: https://github.com/TRIQS/solid_dmft
3. A. Hampel et al., J. Open Source Softw. 6(65), 3278 (2021) - solid_dmft paper

Secondary sources:

1. TRIQS documentation and tutorials
2. solid_dmft examples and tutorials
3. Published applications
4. Confirmed in 6/7 source lists (claude, g, gr, k, m, q)

Confidence: VERIFIED - Appears in 6 of 7 independent source lists

Verification status: ✅ VERIFIED

• Official homepage: ACCESSIBLE
• Documentation: COMPREHENSIVE and ACCESSIBLE
• Source code: OPEN (GitHub, GPL v3)
• Community support: Active (TRIQS project)
• Maintained by Flatiron Institute
• Growing user base
• Designed for accessibility